硼三原子分子吸附在以矽－氫原子團簇代表的矽（111）理想表面之密度泛函數幾何結構最佳化計算

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Title:	硼三原子分子吸附在以矽－氫原子團簇代表的矽（111）理想表面之密度泛函數幾何結構最佳化計算 Geometric Optimization with Density Functional Theory for Adsorptions of B3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
Authors:	邱薇而
Contributors:	應用化學研究所
Keywords:	氫原子氫原子密度波團簇方法基組
Date:	2007
Issue Date:	2010-07-05 09:27:40 (UTC+8)
Abstract:	本研究中所探討的是B2、B3與代表Si(111)不同大小團簇之反應。我們使用的是B3LYP/6-31G基組函數之密度波函數的計算方法，來看看其所探討其結構的變化，鍵長、鍵角的改變、是否發生斷鍵,通常我們會先從小的基底開始算起，才能夠得知其是否需再加大團簇。一般而言，我們的結果顯示，B-B之間鍵長縮短，顯示硼原子或B3分子在Si(111)表面請向變成更穩定的硼分子。 We investigated bonding and optimized geometries of Seperated boron atoms and B3 molecule adsorbed on the Si(111) surfaces at the B3LYP/6-31G level. In the case of Si(111),different sizes of Si-H clusters were used, depending on the extent of marginal distortion of the clusters. General speaking, the bond lengths in B3 adsorbates are greatly reduced which mean that boron atoms and B3 molecule tend to from stronger boron molecule on the Si(111) surface .
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] thesis

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